autoproc¶

Summary

License: free for acadmic use. DESY also holds a commercial license. See license at GPhL.

Path: /software/GPhL/autoPROC/

autoPROC is a system/toolbox for automatic processing of X-Ray diffraction data (mainly MX), making use of external programs like XDS/XSCALE, CCP4, POINTLESS and AIMLESS.

Note: for any non-academic use you will need to have CCP4 licensed yourself!

Using autoproc¶

autoproc can be setup using modules:

# load autoproc for ccp4 8.0
module load maxwell autoproc

# load autoproc for ccp4 7.0, not recommended
module load maxwell autoproc/ccp4-7.0

A sample batch-script:

#!/bin/bash
#SBATCH --partition=allcpu   # adjust!
#SBATCH --time=0-01:00:00    # 1 hour
#SBATCH --job-name=autoproc
unset LD_PRELOAD

source /etc/profile.d/modules.sh
module load maxwell

#
# you will need to adjust PATHs
# 
inputDir=/data/dust/group/it/ReferenceData/p11/thaumatin/
inFile=rotational_002/thaumatin_rotational_002_master.h5
outputDir=/data/dust/user/$USER/autoproc

mkdir -p $outputDir

symmetry="P 91"
unit_cell="93.170 93.170 361.370 90.00 90.00 90.00" 

process symm=$symmetry cell=$unit_cell -h5 $inputDir/$inFile -d $outputDir 
process -h5 $inputDir/$inFile -d $outputDir